# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fca9d5db-85e3-4067-ad1f-85399612c14c/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Na2Ca(AsO3)4 / P4/nbm (125) / materials id 560545](https://mdr.nims.go.jp/datasets/2dbce8ca-dedc-470a-a9d9-c52cf6fea4c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Na Ca As O   1.0     9.9155888000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9155888000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1699658900000003 Na Ca As O   4   2   8  24Direct   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7290091500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7709908500000000  0.5000000000000000   0.7709908500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7290091500000000  0.5000000000000000   0.2290091500000000  0.5000000000000000  0.5000000000000000   0.2709908500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2709908500000000  0.5000000000000000   0.5000000000000000  0.2290091500000000  0.5000000000000000   0.6162133500000000  0.8837866500000000  0.3483255600000000   0.9272482100000000  0.1928637500000000  0.7430049200000000   0.8837866500000000  0.6162133500000000  0.6516744400000001   0.5727517900000000  0.6928637500000000  0.7430049200000000   0.4272482100000000  0.3071362500000000  0.7430049200000000   0.8071362500000000  0.9272482100000000  0.7430049200000000   0.1162133500000000  0.6162133500000000  0.3483255600000000   0.5727517900000000  0.3071362500000000  0.2569950800000000   0.3071362500000000  0.5727517900000000  0.7430049200000000   0.8071362500000000  0.0727517900000000  0.2569950800000000   0.6928637500000000  0.5727517900000000  0.2569950800000000   0.3837866500000000  0.8837866500000000  0.6516744400000001   0.1928637500000000  0.9272482100000000  0.2569950800000000   0.1162133500000000  0.3837866500000000  0.6516744400000001   0.1928637500000000  0.0727517900000000  0.7430049200000000   0.3071362500000000  0.4272482100000000  0.2569950800000000   0.6928637500000000  0.4272482100000000  0.7430049200000000   0.0727517900000000  0.8071362500000000  0.7430049200000000   0.6162133500000000  0.1162133500000000  0.6516744400000001   0.9272482100000000  0.8071362500000000  0.2569950800000000   0.0727517900000000  0.1928637500000000  0.2569950800000000   0.3837866500000000  0.1162133500000000  0.3483255600000000   0.4272482100000000  0.6928637500000000  0.2569950800000000   0.8837866500000000  0.3837866500000000  0.3483255600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000